2-bromo-6-(4-chlorophenyl)-5,5-dimethylhexan-3-one

C14H18BrClO — CID 12870627

IUPAC2-bromo-6-(4-chlorophenyl)-5,5-dimethylhexan-3-one
SMILESCC(Br)C(=O)CC(C)(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C14H18BrClO/c1-10(15)13(17)9-14(2,3)8-11-4-6-12(16)7-5-11/h4-7,10H,8-9H2,1-3H3
InChIKeySFGPWTWEMDXHKS-UHFFFAOYSA-N
MW317.65 g/mol
LogP4.65
Rot. Bonds5

About 2-bromo-6-(4-chlorophenyl)-5,5-dimethylhexan-3-one

2-bromo-6-(4-chlorophenyl)-5,5-dimethylhexan-3-one (PubChem CID 12870627) has the molecular formula C14H18BrClO and a molecular weight of 317.65 g/mol. Its IUPAC name is 2-bromo-6-(4-chlorophenyl)-5,5-dimethylhexan-3-one.

Molecular Properties

Compound Name2-bromo-6-(4-chlorophenyl)-5,5-dimethylhexan-3-one
PubChem CID12870627
Molecular FormulaC14H18BrClO
Molecular Weight317.65 g/mol
Exact Mass316.02
IUPAC Name2-bromo-6-(4-chlorophenyl)-5,5-dimethylhexan-3-one
SMILESCC(Br)C(=O)CC(C)(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C14H18BrClO/c1-10(15)13(17)9-14(2,3)8-11-4-6-12(16)7-5-11/h4-7,10H,8-9H2,1-3H3
InChIKeySFGPWTWEMDXHKS-UHFFFAOYSA-N
XLogP4.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.65
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-(4-chlorophenyl)-2-hydroxy-2-methylpropanoic acid
CID 130693679
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CID 163242373
2-bromo-1-(4-chlorophenyl)pentan-3-one
CID 62396030
2-chloro-4-(4-chlorophenyl)-3,3-dimethylbutanamide
CID 140676450
methyl 4-(4-chlorophenyl)-3-hydroxy-3-methyl-2-propan-2-ylbutanoate
CID 114081535
4-bromo-1-(4-chlorophenoxy)pentan-3-one
CID 88764306
1-(4-chlorophenyl)-2,3-dimethylpentan-2-ol
CID 60918368
1-chloro-4-(2-chloro-2-methylpropyl)benzene
CID 82026569
1-chloro-4-[2-(chloromethyl)-2,3-dimethylbutyl]benzene
CID 83151864
3-(4-chlorophenyl)-2-methyl-2-(methylamino)propanoic acid
CID 24978280
2-chloro-2-[(4-chlorophenyl)methyl]propanedioic acid
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CID 22660922

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(4-chlorophenyl)-5,5-dimethylhexan-3-one?
The IUPAC name of 2-bromo-6-(4-chlorophenyl)-5,5-dimethylhexan-3-one (CID 12870627) is 2-bromo-6-(4-chlorophenyl)-5,5-dimethylhexan-3-one.
What is the SMILES notation for 2-bromo-6-(4-chlorophenyl)-5,5-dimethylhexan-3-one?
The canonical SMILES for 2-bromo-6-(4-chlorophenyl)-5,5-dimethylhexan-3-one is CC(Br)C(=O)CC(C)(C)Cc1ccc(Cl)cc1.
What is the InChIKey of 2-bromo-6-(4-chlorophenyl)-5,5-dimethylhexan-3-one?
The InChIKey is SFGPWTWEMDXHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClO/c1-10(15)13(17)9-14(2,3)8-11-4-6-12(16)7-5-11/h4-7,10H,8-9H2,1-3H3.
What are the key properties of 2-bromo-6-(4-chlorophenyl)-5,5-dimethylhexan-3-one?
2-bromo-6-(4-chlorophenyl)-5,5-dimethylhexan-3-one has a molecular weight of 317.65 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(4-chlorophenyl)-5,5-dimethylhexan-3-one is sourced from PubChem (CID 12870627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).